3-(4-cyanophenyl)propanoic acid;ethane

C12H15NO2 — CID 143422626

IUPAC3-(4-cyanophenyl)propanoic acid;ethane
SMILESCC.N#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H9NO2.C2H6/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;1-2/h1-4H,5-6H2,(H,12,13);1-2H3
InChIKeyKIABKLNYGFDPPA-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.60
Rot. Bonds3

About 3-(4-cyanophenyl)propanoic acid;ethane

3-(4-cyanophenyl)propanoic acid;ethane (PubChem CID 143422626) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(4-cyanophenyl)propanoic acid;ethane.

Molecular Properties

Compound Name3-(4-cyanophenyl)propanoic acid;ethane
PubChem CID143422626
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(4-cyanophenyl)propanoic acid;ethane
SMILESCC.N#Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C10H9NO2.C2H6/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;1-2/h1-4H,5-6H2,(H,12,13);1-2H3
InChIKeyKIABKLNYGFDPPA-UHFFFAOYSA-N
XLogP2.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(4-cyanophenoxy)phenyl]propanoic acid
CID 116996810
4-[5-(4-cyanophenyl)-3-oxopentyl]benzonitrile;pentan-3-one
CID 174780528
3-(4-cyanophenyl)-N-ethyl-N-methylpropanamide
CID 90748205
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245
3-[4-[2-(4-cyanophenyl)-2-oxoethoxy]phenyl]propanoic acid;oxamic acid
CID 143975031
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
3-[2-[(4-cyanophenyl)methyl]-1H-imidazol-5-yl]propanoic acid
CID 67566320
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)propanoic acid;ethane?
The IUPAC name of 3-(4-cyanophenyl)propanoic acid;ethane (CID 143422626) is 3-(4-cyanophenyl)propanoic acid;ethane.
What is the SMILES notation for 3-(4-cyanophenyl)propanoic acid;ethane?
The canonical SMILES for 3-(4-cyanophenyl)propanoic acid;ethane is CC.N#Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)propanoic acid;ethane?
The InChIKey is KIABKLNYGFDPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C2H6/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;1-2/h1-4H,5-6H2,(H,12,13);1-2H3.
What are the key properties of 3-(4-cyanophenyl)propanoic acid;ethane?
3-(4-cyanophenyl)propanoic acid;ethane has a molecular weight of 205.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)propanoic acid;ethane is sourced from PubChem (CID 143422626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).